(3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid

C26H28FN3O5 — CID 90654507

IUPAC(3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
SMILESCOc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C26H28FN3O5/c1-34-23-11-13-29-24(17-23)28-12-2-14-35-22-9-3-18(4-10-22)15-21(16-25(31)32)30-26(33)19-5-7-20(27)8-6-19/h3-11,13,17,21H,2,12,14-16H2,1H3,(H,28,29)(H,30,33)(H,31,32)/t21-/m0/s1
InChIKeyYJVQTPGCEVENKR-NRFANRHFSA-N
MW481.52 g/mol
LogP3.93
Rot. Bonds13

About (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid

(3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid (PubChem CID 90654507) has the molecular formula C26H28FN3O5 and a molecular weight of 481.52 g/mol. Its IUPAC name is (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
PubChem CID90654507
Molecular FormulaC26H28FN3O5
Molecular Weight481.52 g/mol
Exact Mass481.20
IUPAC Name(3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid
SMILESCOc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(F)cc3)cc2)c1
InChIInChI=1S/C26H28FN3O5/c1-34-23-11-13-29-24(17-23)28-12-2-14-35-22-9-3-18(4-10-22)15-21(16-25(31)32)30-26(33)19-5-7-20(27)8-6-19/h3-11,13,17,21H,2,12,14-16H2,1H3,(H,28,29)(H,30,33)(H,31,32)/t21-/m0/s1
InChIKeyYJVQTPGCEVENKR-NRFANRHFSA-N
XLogP3.93
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid (CID 90654507) is (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid is COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(F)cc3)cc2)c1.
What is the InChIKey of (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
The InChIKey is YJVQTPGCEVENKR-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28FN3O5/c1-34-23-11-13-29-24(17-23)28-12-2-14-35-22-9-3-18(4-10-22)15-21(16-25(31)32)30-26(33)19-5-7-20(27)8-6-19/h3-11,13,17,21H,2,12,14-16H2,1H3,(H,28,29)(H,30,33)(H,31,32)/t21-/m0/s1.
What are the key properties of (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid?
(3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid has a molecular weight of 481.52 g/mol, XLogP of 3.93, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(4-fluorobenzoyl)amino]-4-[4-[3-[(4-methoxy-2-pyridinyl)amino]propoxy]phenyl]butanoic acid is sourced from PubChem (CID 90654507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).